methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate

C21H23NO11 — CID 122218146

IUPACmethyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)cc1
InChIInChI=1S/C21H23NO11/c1-10(23)22-16-18(33-21(22)27)17(30-12(3)25)15(9-29-11(2)24)32-20(16)31-14-7-5-13(6-8-14)19(26)28-4/h5-8,15-18,20H,9H2,1-4H3/t15-,16-,17-,18-,20?/m1/s1
InChIKeyBLPHVNHZBCCOKG-PCMBYBMQSA-N
MW465.41 g/mol
LogP0.81
Rot. Bonds6

About methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate

methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate (PubChem CID 122218146) has the molecular formula C21H23NO11 and a molecular weight of 465.41 g/mol. Its IUPAC name is methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate
PubChem CID122218146
Molecular FormulaC21H23NO11
Molecular Weight465.41 g/mol
Exact Mass465.13
IUPAC Namemethyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate
SMILESCOC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)cc1
InChIInChI=1S/C21H23NO11/c1-10(23)22-16-18(33-21(22)27)17(30-12(3)25)15(9-29-11(2)24)32-20(16)31-14-7-5-13(6-8-14)19(26)28-4/h5-8,15-18,20H,9H2,1-4H3/t15-,16-,17-,18-,20?/m1/s1
InChIKeyBLPHVNHZBCCOKG-PCMBYBMQSA-N
XLogP0.81
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate with MolForge

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Related Compounds

[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-4-(4-iodophenoxy)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 122218143
[(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 122218151
methyl 4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 3700096
[(2S,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-(4-acetylphenoxy)oxan-2-yl]methyl acetate
CID 41154427
[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 102536817
[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-[(2S,3S,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoate
CID 124893022
4-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybenzoic acid
CID 67494806
methyl 3-[4-[(2R,3R,4R,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyphenyl]benzoate
CID 67111323
[(3S,6S)-3,4,5-triacetyloxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl acetate
CID 144836714
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] 4-methoxybenzoate
CID 122219984
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[4-(bromomethyl)phenoxy]oxan-2-yl]methyl acetate
CID 46848833
[(2R,3S,4R,5R,6S)-3,4-diacetyloxy-6-(4-methoxyphenoxy)-5-methyloxan-2-yl]methyl acetate
CID 59576451

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate?
The IUPAC name of methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate (CID 122218146) is methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate.
What is the SMILES notation for methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate?
The canonical SMILES for methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate is COC(=O)c1ccc(OC2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(=O)N(C(C)=O)[C@@H]23)cc1.
What is the InChIKey of methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate?
The InChIKey is BLPHVNHZBCCOKG-PCMBYBMQSA-N. The full InChI is InChI=1S/C21H23NO11/c1-10(23)22-16-18(33-21(22)27)17(30-12(3)25)15(9-29-11(2)24)32-20(16)31-14-7-5-13(6-8-14)19(26)28-4/h5-8,15-18,20H,9H2,1-4H3/t15-,16-,17-,18-,20?/m1/s1.
What are the key properties of methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate?
methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate has a molecular weight of 465.41 g/mol, XLogP of 0.81, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3aR,6R,7S,7aR)-3-acetyl-7-acetyloxy-6-(acetyloxymethyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-4-yl]oxy]benzoate is sourced from PubChem (CID 122218146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).